MMsINC Database Search


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MMsINC code: MMs03546852

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

OCCCC1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.91 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -1.95307	SlogP: 2.22267	Reactive groups: 0

Topological Properties
Globularity: 0.0423438	Sterimol/B1: 2.64085	Sterimol/B2: 3.45609	Sterimol/B3: 4.14026
Sterimol/B4: 5.75275	Sterimol/L: 15.0665

Surface and Volume Properties
Accessible surface: 468.538	Positive charged surface: 337.57	Negative charged surface: 125.125	Volume: 238.5
Hydrophobic surface: 376.69	Hydrophilic surface: 91.848

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03546853
PUBCHEM-ZINC06117805